Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,3S,4R)-3-[(4-Phenoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
c1ccc(cc1)Oc2ccc(cc2)NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)O
InChI=1S/C21H21NO4/c23-20(18-13-6-7-14(12-13)19(18)21(24)25)22-15-8-10-17(11-9-15)26-16-4-2-1-3-5-16/h1-5,8-11,13-14,18-19H,6-7,12H2,(H,22,23)(H,24,25)/t13-,14+,18+,19+/m1/s1
WTMDCHNWHQABOS-WXRFYESLSA-N
CSID:10044301, http://www.chemspider.com/Chemical-Structure.10044301.html (accessed 05:53, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.49 (Adapted Stein & Brown method) Melting Pt (deg C): 237.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-012 (Modified Grain method) Subcooled liquid VP: 1.26E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.879 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.393E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -13.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1231 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6969 (weeks-months) Biowin4 (Primary Survey Model) : 4.0138 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3527 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2099 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 17.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 1.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2874 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2229 Log Koc: 3.348 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+012 hours (4.274E+010 days) Half-Life from Model Lake : 1.119E+013 hours (4.662E+011 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.18e-006 7.95 1000 Water 10 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.51 8.1e+003 0 Persistence Time: 1.99e+003 hr
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